III.F.1. (I.A.4.) |
List of which barriers to internal rotation calculations are completed at MP2 /aug-cc-pVTZ
Species | Name | Rotor type |
---|---|---|
C2H6 | Ethane | CH3 |
N2H4 | Hydrazine | NH2 |
BH3NH3 | borane ammonia | BH3 |
HOCH | hydroxycarbene | OH |
H2O2 | Hydrogen peroxide | OH |
H2O2+ | Hydrogen peroxide cation | OH |
CH2OH | Hydroxymethyl radical | OH |
CH3OH+ | Methyl alcohol cation | OH |
HNCNH | diiminomethane | NH |
HOCO | Hydrocarboxyl radical | OH |
CH3CH2OH | Ethanol | OH |
HOClO | Chlorous acid | OClOH |
HOCH2CN | cyanomethanol | OH |
CH3COOH | Acetic acid | OH |
CHOCH2OH | hydroxy acetaldehyde | CHO |
FONO | Nitrosyl hypofluorite | NO |
FSSF | Difluorodisulfane | SF |
CH2ClCHO | chloroacetaldehyde | CHO |
C2H4F2 | 1,2-difluoroethane | CH2F |
CH2CHCH2F | Allyl Fluoride | CH2F |
CH2FCH2CH3 | 1-Fluoropropane | CH2F |
CH2ClCH2CH3 | Propane, 1-chloro- | CH2Cl |
CHF2CH2F | Ethane, 1,1,2-trifluoro | CH2F |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | CHF2 |
CHCl2CHCl2 | Ethane, 1,1,2,2-tetrachloro- | CHCl2 |
CF3CHF2 | pentafluoroethane | CHF2 |
CF2ClCF2Cl | 1,2-Dichloro-1,1,2,2-tetrafluoroethane | CF2Cl |